NP-MRD: Showing NP-Card for Piceaside A (NP0073666)

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Record Information

Version

2.0

Created at

2022-04-28 18:53:39 UTC

Updated at

2022-04-28 18:53:39 UTC

NP-MRD ID

NP0073666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piceaside A

Description

Piceaside A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Piceaside A is found in Picea abies . Based on a literature review very few articles have been published on Piceaside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220532D          

 58 64  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -4.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  1  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 40 45  1  0  0  0  0
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 42 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
 51 56  1  6  0  0  0
 50 57  1  1  0  0  0
 49 58  1  6  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   12.0621   -1.2209   -2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7365   -0.9560   -2.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 20 21  2  0
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 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 12 52  2  0
  5 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57  3  1  0
 52  7  1  0
 21 15  1  0
 41 23  1  0
 50 43  1  0
 20 19  1  0
 39 30  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  1
  5 63  1  1
  8 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 14 68  1  0
 16 69  1  0
 18 70  1  0
 42 88  1  6
 22 72  1  6
 21 71  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 30 76  1  1
 32 77  1  6
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  1
 36 82  1  0
 37 83  1  6
 38 84  1  0
 39 85  1  6
 40 86  1  0
 41 87  1  0
 44 89  1  0
 45 90  1  0
 47 91  1  0
 49 92  1  0
 50 93  1  0
 52 94  1  0
 53 95  1  1
 54 96  1  0
 55 97  1  1
 56 98  1  0
 57 99  1  6
 58100  1  0
M  END


  Mrv1652304282220532D          

 58 64  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -3.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7499   -3.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3020   -2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -4.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 21 26  1  1  0  0  0
 20 27  1  6  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
 51 56  1  6  0  0  0
 50 57  1  1  0  0  0
 49 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC(O)=C4O[C@H]([C@@H](C4=C3)C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)C3=CC=C(O)C(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O18/c41-14-28-31(48)33(50)35(52)39(56-28)54-22-6-16(5-20(43)12-22)1-2-17-7-24-30(37(58-38(24)27(47)8-17)18-3-4-25(45)26(46)11-18)19-9-21(44)13-23(10-19)55-40-36(53)34(51)32(49)29(15-42)57-40/h1-13,28-37,39-53H,14-15H2/b2-1+/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,39-,40-/m1/s1

> <INCHI_KEY>
KUGWVJKBPZXTOX-GXTQYGJRSA-N

> <FORMULA>
C40H42O18

> <MOLECULAR_WEIGHT>
810.758

> <EXACT_MASS>
810.237114512

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.81740457276749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.8172276399999988

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.983867924736995

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.512136826124582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465902275316

> <JCHEM_POLAR_SURFACE_AREA>
309.14

> <JCHEM_REFRACTIVITY>
198.29009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.284  -4.582   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.760  -6.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.267  -6.367   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.852  -2.613   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.803  -5.542   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.742  -7.831   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.730  -7.191   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.206  -8.655   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.926  -0.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.592  -2.547   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.260   2.073   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.593   4.383   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.927   6.693   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.927   8.233   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.260   8.233   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.592   6.693   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.592   3.613   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
CONECT   29   13                                                            
CONECT   30    9   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38    2   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₈

Average Mass

810.7580 Da

Monoisotopic Mass

810.23711 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC(O)=C4O[C@H]([C@@H](C4=C3)C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)C3=CC=C(O)C(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H42O18/c41-14-28-31(48)33(50)35(52)39(56-28)54-22-6-16(5-20(43)12-22)1-2-17-7-24-30(37(58-38(24)27(47)8-17)18-3-4-25(45)26(46)11-18)19-9-21(44)13-23(10-19)55-40-36(53)34(51)32(49)29(15-42)57-40/h1-13,28-37,39-53H,14-15H2/b2-1+/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,39-,40-/m1/s1

InChI Key

KUGWVJKBPZXTOX-GXTQYGJRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Picea abies	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Catechol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.59	ALOGPS
logP	0.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	309.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	198.29 m³·mol⁻¹	ChemAxon
Polarizability	80.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034145

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101847662

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Piceaside A (NP0073666)

MOL for NP0073666 (Piceaside A)

3D MOL for NP0073666 (Piceaside A)

3D SDF for NP0073666 (Piceaside A)

3D-SDF for NP0073666 (Piceaside A)

PDB for NP0073666 (Piceaside A)

3D PDB for NP0073666 (Piceaside A)

SMILES for NP0073666 (Piceaside A)

INCHI for NP0073666 (Piceaside A)

Structure for NP0073666 (Piceaside A)

3D Structure for NP0073666 (Piceaside A)